Joseph Subotnik
Academic
Totals
Coverage
Positions
Top venues 23 venues
The 8 holding the most of these works; 15 more hold at least one.
Publications per year
Works this academic published in each year, by the year each work appeared; an undated work is in no year, and a work two colleagues wrote counts for each of them. The kind, works and year filters decide which works are here at all.
Citations per year
Citations received in each year, from this academic’s verified Scholar profile, which counts every citation to everything they ever wrote: no publication filter reaches this line - not the kinds, not the works switch, not the year window on publication - and no journal weight either. It is a profile total, so it does not match the works listed below.
Publications 251 works
Every work these filters select, most cited first and the works with no count at the end: a work nobody has a figure for is unknown, never a zero to be ranked among the works that have one, and it prints an em dash. Each figure is that work’s own citations - Scholar’s count where there is one, else OpenAlex’s - and is not weighted.
| Year | Title | Venue | Kind | Citations |
|---|---|---|---|---|
| 2015 | Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. | Molecular Physics | article | 3,613 |
| 2006 | Q-Chem 3.0: Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package | Physical Chemistry Chemical Physics | article | 3,179 |
| 2006 | Advances in methods and algorithms in a modern quantum chemistry program package | Physical Chemistry Chemical Physics | article | 3,179 |
| 2021 | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | The Journal of Chemical Physics | article | 1,577 |
| 2016 | Understanding The Surface Hopping View of Electronic Transitions and Decoherence | Annual Review of Physical Chemistry | article | 547 |
| 2011 | A New Approach to Decoherence and Momentum Rescaling in the Surface Hopping Algorithm. | The Journal of Chemical Physics | article | 357 |
| 2008 | Constructing Diabatic States from Adiabatic States: Extending Generalized Mulliken-Hush to Multiple Charge Centers with Boys Localization. | The Journal of Chemical Physics | article | 329 |
| 2016 | Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic- Inorganic Hybrid Perovskites | Journal of the American Chemical Society | article | 325 |
| 2022 | Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling | Annual Review of Physical Chemistry | article | 257 |
| 2013 | Can We Derive Tully’s Surface-Hopping Algorithm from the Semiclassical Quantum Liouville Equation? Almost, but only with Decoherence | The Journal of Chemical Physics | article | 250 |
| 2012 | How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence. | The Journal of Chemical Physics | article | 193 |
| 2006 | Linear Scaling Density Fitting. | The Journal of Chemical Physics | article | 192 |
| 2009 | The Initial and Final States of Electron and Energy Transfer Processes: Diabatization According to System-Solvent Interactions. | The Journal of Chemical Physics | article | 185 |
| 2016 | An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations | Journal of Chemical Theory and Computation | article | 183 |
| 2006 | A Near Linear Scaling Smooth Coupled Cluster Algorithm For Electronic Structure. | The Journal of Chemical Physics | article | 171 |
| 2020 | On the origin of ground-state vacuum-field catalysis: Equilibrium consideration | The Journal of Chemical Physics | article | 169 |
| 2011 | Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. | The Journal of Chemical Physics | article | 159 |
| 2011 | Communication: Standard Surface Hopping Predicts Incorrect Scaling for Marcus’ Golden-Rule Rate: The Decoherence Problem Cannot Be Ignored. | The Journal of Chemical Physics | article | 151 |
| 2020 | Cavity Molecular Dynamics Simulations of Liquid Water under Vibrational Ultrastrong Coupling | Proceedings of the National Academy of Sciences | article | 149 |
| 2005 | A local correlation model that yields intrinsically smooth potential-energy surfaces. | The Journal of Chemical Physics | article | 142 |
| 2021 | Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simula… | Angewandte Chemie | article | 137 |
| 2011 | Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction. | The Journal of Chemical Physics | article | 132 |
| 2010 | Ghost Transmission: How large basis sets can make electron transport calculations worse. | The Journal of Chemical Physics | article | 131 |
| 2010 | Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization. | The Journal of Physical Chemistry A | article | 131 |
| 2017 | Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions | Physical Review Letters | article | 130 |
| 2015 | First-order derivative couplings between excited states from adiabatic TDDFT response theory. | The Journal of Chemical Physics | article | 127 |
| 2005 | Fast localized orthonormal virtual orbitals that depend smoothly on nuclear coordinates. | The Journal of Chemical Physics | article | 127 |
| 2018 | Perspective: How to Understand Electronic Friction? | The Journal of Chemical Physics | article | 125 |
| 2011 | Analytical derivative couplings between configuration-interaction-singles states with built-in electron translation factors for translational invariance. | The Journal of Chemical Physics | article | 125 |
| 2015 | The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings | Accounts of Chemical Research | article | 121 |
| 2011 | Communication: Configuration Interaction Singles Has a Large Systematic Bias Against Charge-Transfer States. | The Journal of Chemical Physics | article | 120 |
| 2013 | Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties | The Journal of Chemical Physics | article | 118 |
| 2011 | Decoherence and surface hopping: "When can averaging over initial conditions help capture the effects of wave packet separation?" | The Journal of Chemical Physics | article | 111 |
| 2010 | Augmented Ehrefenst Dynamics Yields a Rate for Surface Hopping. | The Journal of Chemical Physics | article | 103 |
| 2013 | Electronic Relaxation in Benzaldehyde evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence | The Journal of Physical Chemistry C | article | 99 |
| 2011 | Fewest Switches Surface Hopping and Decoherence in Multiple Dimensions. | The Journal of Physical Chemistry A | article | 94 |
| 2015 | Surface hopping, transition state theory and decoherence II: Thermal rate constants and detailed balance. | The Journal of Chemical Physics | article | 93 |
| 2021 | Electronic spin separation induced by nuclear motion near conical intersections | Nature Communications | article | 88 |
| 2015 | Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission? | The Journal of Physical Chemistry A | article | 86 |
| 2004 | An efficient method for calculating maxima of homogenous functions of orthogonal matrices. Applications to localized occupied orbitals. | The Journal of Chemical Physics | article | 83 |
| 2021 | Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption | The Journal of Chemical Physics | article | 82 |
| 2008 | The Limits of Local Correlation Theory: Electronic Delocalization and Chemically Smooth Potential Energy Surfaces. | The Journal of Chemical Physics | article | 81 |
| 2018 | Universal approach to quantum thermodynamics in the strong coupling regime | Physical review. B./Physical review. B | article | 74 |
| 2009 | Nonequilibrium Steady State Transport via the Reduced Density Matrix Operator. | The Journal of Chemical Physics | article | 74 |
| 2016 | An assessment of mean-field mixed semiclassical approaches: equilibrium populations and algorithm stability | The Journal of Chemical Physics | article | 73 |
| 2015 | Surface hopping with a manifold of electronic states. II. Application to the many- body Anderson-Holstein model | The Journal of Chemical Physics | article | 73 |
| 2015 | Frictional effects near a metal surface | The Journal of Chemical Physics | article | 73 |
| 2021 | Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics | The Journal of Chemical Physics | article | 70 |
| 2014 | Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation. | The Journal of Chemical Physics | article | 66 |
| 2014 | Quantum dynamical investigation of the simplest Criegee intermediate CH2OO and its O–O photodissociation channels. | The Journal of Chemical Physics | article | 66 |
| 2015 | Derivative Couplings between TD-DFT Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections | The Journal of Physical Chemistry B | article | 65 |
| 2015 | Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture. | The Journal of Chemical Physics | article | 64 |
| 2014 | The variationally orbital-adapted configuration interaction singles (VOA-CIS) approach to electronically excited states, | Journal of Chemical Theory and Computation | article | 59 |
| 2022 | Spin polarization through a molecular junction based on nuclear Berry curvature effects | — | article | 58 |
| 2020 | Feature Article: Nonadiabatic Molecular Dynamics at Metal Surfaces | The Journal of Physical Chemistry A | article | 58 |
| 2016 | A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit. | The Journal of Chemical Physics | article | 57 |
| 2016 | Electronic friction near metal surfaces: a case where molecule-metal couplings depend on nuclear coordinates. | The Journal of Chemical Physics | article | 55 |
| 2019 | Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission | The Journal of Chemical Physics | article | 54 |
| 2022 | Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping | Nature Communications | article | 53 |
| 2018 | Mixed Quantum Classical Electrodynamics: Understanding Spontaneous Decay and Zero Point Energy. | Physical Review A | article | 53 |
| 2005 | A localized basis that allows fast and accurate second order Moller Plesset calculations. | The Journal of Chemical Physics | article | 53 |
| 2019 | The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration | The Journal of Physical Chemistry Letters | article | 52 |
| 2020 | Quasiclassical modeling of cavity quantum electrodynamics | Physical Review A | article | 51 |
| 2015 | Calculating Derivative Couplings between TDHF Excited States with Pseudo-Wavefunctions | The Journal of Physical Chemistry B | article | 51 |
| 2015 | Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes. | The Journal of Chemical Physics | article | 51 |
| 2022 | Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate | The Journal of Chemical Physics | article | 50 |
| 2014 | Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories. | The Journal of Chemical Physics | article | 49 |
| 2017 | Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon-Tully model at equilibrium | Physical Review B | article | 48 |
| 2014 | How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state… | The Journal of Chemical Physics | article | 48 |
| 2010 | Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling. | The Journal of Physical Chemistry C | article | 47 |
| 2012 | Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene. | The Journal of Physical Chemistry Letters | article | 46 |
| 2019 | An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry curvature and “magnetic” forces | The Journal of Chemical Physics | article | 45 |
| 2022 | Interplay between disorder and collective coherent response: Superradiance and spectral motional narrowing in the time domain | Physical Review A | article | 44 |
| 2022 | Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates? | The Journal of Chemical Physics | article | 43 |
| 2013 | Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles | The Journal of Chemical Physics | article | 43 |
| 2012 | Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost. | The Journal of Chemical Physics | article | 43 |
| 2020 | Chemical Reaction Rates for Systems with Spin–Orbit Coupling and an Odd Number of Electrons: Does Berry’s Phase Lead to Meaningful Spin-Dependent Nuclear Dynam… | The Journal of Physical Chemistry A | article | 42 |
| 2017 | Birefringent Stable Glass with Predominantly Isotropic Molecular Orientation | Physical Review Letters | article | 42 |
| 2016 | A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states. | The Journal of Chemical Physics | article | 42 |
| 2023 | Total angular momentum conservation in ab initio Born-Oppenheimer molecular dynamics | Physical Review B | article | 41 |
| 2018 | Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen’s nonequilibrium Green’s function meth… | Physical Review B | article | 41 |
| 2007 | Localized Orbital Theory and Ammonia Triborane. | Physical Chemistry Chemical Physics | article | 39 |
| 2006 | Advances in quantum chemical methods and algorithms in the Q-Chem 3.0 program package | Physical Chemistry Chemical Physics | article | 39 |
| 2018 | Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods | The Journal of Physical Chemistry A | article | 38 |
| 2022 | INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations | Journal of Chemical Theory and Computation | article | 35 |
| 2014 | Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde. | Journal of Chemical Theory and Computation | article | 35 |
| 2014 | Can Surface Hopping sans Decoherence Recover Marcus Theory? Understanding the Role of Friction in a Surface Hopping View of Electron Transfer. | The Journal of Physical Chemistry B | article | 35 |
| 2019 | Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light−Matter Interactions: Understanding Energy Conservation | Journal of Chemical Theory and Computation | article | 33 |
| 2015 | Surface hopping, transition state theory and decoherence I: Scattering theory and time-reversibility. | The Journal of Chemical Physics | article | 33 |
| 2024 | Nature of Polariton Transport in a Fabry-Perot Cavity | Physical Review A | article | 32 |
| 2023 | Interplay between disorder, local relaxation, and collective behavior for an ensemble of emitters outside vs inside a cavity | Physical Review A | article | 32 |
| 2023 | Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic molecules | The Journal of Chemical Physics | article | 32 |
| 2022 | Quantum Simulations of Vibrational Strong Coupling via Path Integrals | The Journal of Physical Chemistry Letters | article | 32 |
| 2015 | Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra. | Journal of Chemical Theory and Computation | article | 32 |
| 2022 | A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin | The Journal of Chemical Physics | article | 31 |
| 2018 | A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport | The Journal of Chemical Physics | article | 31 |
| 2022 | Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method | The Journal of Physical Chemistry Letters | article | 30 |
| 2015 | Does Nonadiabatic Transition State Theory Make Sense Without Decoherence? | The Journal of Physical Chemistry Letters | article | 30 |
| 2020 | A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Triv… | Journal of Chemical Theory and Computation | article | 28 |
| 2019 | Revisiting the Recoherence Problem in the Fewest Switches Surface Hopping Algorithm | The Journal of Physical Chemistry A | article | 28 |
| 2020 | Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities | Journal of Chemical Theory and Computation | article | 27 |
| 2017 | Vibrational Relaxation at a Metal Surface: Electronic Friction Versus Classical Master Equations | The Journal of Chemical Physics | article | 27 |
| 2019 | A demonstration of consistency between the quantum classical Liouville equation and Berry’s phase and curvature for the case of complex Hamiltonians | The Journal of Chemical Physics | article | 26 |
| 2017 | Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework | The Journal of Physical Chemistry A | article | 26 |
| 2017 | A Generalized Surface Hopping Algorithm To Model Nonadiabatic Dynamics near Metal Surfaces: The Case of Multiple Electronic Orbitals | Journal of Chemical Theory and Computation | article | 26 |
| 2021 | Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxation | Journal of Chemical Theory and Computation | article | 25 |
| 2021 | Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states | The Journal of Chemical Physics | article | 25 |
| 2016 | Dynamics of Barrier Crossings for the Generalized Anderson Holstein Model: Beyond Electronic Friction and Conventional Surface Hopping | Journal of Chemical Theory and Computation | article | 25 |
| 2013 | Communication: An Inexpensive, Variational, Almost Black-Box, Almost Size-Consistent, Correction to Configuration Interaction Singles for Valence Excited State… | The Journal of Chemical Physics | article | 25 |
| 2024 | Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics | The Journal of Chemical Physics | article | 24 |
| 2021 | Antisymmetric Berry frictional force at equilibrium in the presence of spin-orbit coupling | Physical Review B | article | 24 |
| 2019 | A comparison of surface hopping approaches for capturing metal-molecule electron transfer: A broadened classical master equation versus independent electron su… | The Journal of Chemical Physics | article | 24 |
| 2023 | Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency | The Journal of Chemical Physics | article | 23 |
| 2016 | Molecular Electronic States Near Metal Surfaces at Equilibrium Using Potential of Mean Force and Numerical Renormalization Group Methods: Hysteresis Revisited. | The Journal of Chemical Physics | article | 23 |
| 2025 | A basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current density | The Journal of Chemical Physics | article | 22 |
| 2021 | On the inclusion of one double within CIS and TDDFT | The Journal of Chemical Physics | article | 22 |
| 2019 | Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients | The Journal of Chemical Physics | article | 22 |
| 2019 | Simple and Efficient Theoretical Approach To Compute 2D Optical Spectra | The Journal of Physical Chemistry B | article | 22 |
| 2019 | Ehrenfest+R dynamics II: A semiclassical QED framework for Raman scattering | The Journal of Chemical Physics | article | 22 |
| 2015 | A Surface Hopping View of Electrochemistry: Non-Equilibrium Electronic Transport through an Ionic Solution with a Classical Master Equation | The Journal of Physical Chemistry C | article | 22 |
| 2023 | Chiral molecules to transmit electron spin | Science | article | 21 |
| 2023 | Dissociation slowdown by collective optical response under strong coupling conditions | The Journal of Chemical Physics | article | 20 |
| 2022 | Symmetric Post-Transition State Bifurcation Reactions with Berry Pseudomagnetic Fields | The Journal of Physical Chemistry Letters | article | 20 |
| 2022 | Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy | Journal of Chemical Theory and Computation | article | 20 |
| 2011 | Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singles. | The Journal of Chemical Physics | article | 20 |
| 2024 | A Simple One-Electron Expression for Electron Rotational Factors | The Journal of Chemical Physics | article | 19 |
| 2024 | Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states | The Journal of Chemical Physics | article | 19 |
| 2024 | Linear and angular momentum conservation in surface hopping methods | The Journal of Chemical Physics | article | 19 |
| 2014 | Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: A new perspective on decoherence. | The Journal of Chemical Physics | article | 19 |
| 2024 | Diagonalizing the Born-Oppenheimer Hamiltonian via Moyal Perturbation Theory, Nonadiabatic Corrections and Translational Degrees of Freedom | The Journal of Chemical Physics | article | 18 |
| 2020 | TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings | The Journal of Chemical Physics | article | 18 |
| 2019 | A practical ansatz for evaluating the electronic friction tensor accurately, efficiently, and in a nearly black-box format | The Journal of Chemical Physics | article | 18 |
| 2018 | When is electronic friction reliable for dynamics at a molecule-metal interface? | Physical Chemistry Chemical Physics | article | 18 |
| 2026 | The phase-space way to electronic structure theory and subsequently chemical dynamics | Chemical Physics Reviews | article | 17 |
| 2024 | A phase-space electronic Hamiltonian for vibrational circular dichroism | Journal of Chemical Theory and Computation | article | 17 |
| 2023 | Spin–Orbit versus Hyperfine Coupling-Mediated Intersystem Crossing in a Radical Pair | The Journal of Physical Chemistry A | article | 16 |
| 2015 | Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States. | The Journal of Physical Chemistry A | article | 16 |
| 2012 | Optimal diabatic states based on solvation parameters. | The Journal of Chemical Physics | article | 16 |
| 2025 | A phase-space view of vibrational energies without the Born–Oppenheimer framework | Journal of Chemical Theory and Computation | article | 15 |
| 2025 | Protein and solvent reorganization drives radical pair stability in avian cryptochrome 4a | Journal of the American Chemical Society | article | 15 |
| 2024 | A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effects | The Journal of Chemical Physics | article | 15 |
| 2020 | On the proper derivation of the Floquet-based quantum classical Liouville equation and surface hopping describing a molecule or material subject to an external… | The Journal of Chemical Physics | article | 15 |
| 2019 | A Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited | The Journal of Physical Chemistry Letters | article | 15 |
| 2025 | Symmetry breaking as predicted by a phase space Hamiltonian with a spin Coriolis potential | The Journal of Chemical Physics | article | 14 |
| 2022 | On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic Structure | The Journal of Chemical Physics | article | 14 |
| 2022 | Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust… | Journal of Chemical Theory and Computation | article | 14 |
| 2018 | A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality? | The Journal of Physical Chemistry Letters | article | 14 |
| 2008 | Exploring The Accuracy of Relative Molecular Energies With Local Correlation Theory. | Journal of Physics Condensed Matter | article | 14 |
| 2024 | An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism | The Journal of Chemical Physics | article | 13 |
| 2023 | Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare- Event Nonadiabatic Transitions in the Condensed Phase | Journal of Chemical Theory and Computation | article | 13 |
| 2016 | Comparison between GW and Wave-Function-Based Approaches: Calculating the Ionization Potential and Electron Affinity for 1D Hubbard Chains. | The Journal of Physical Chemistry A | article | 13 |
| 2015 | Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical) | The Journal of Chemical Physics | article | 13 |
| 2025 | Conical intersections and electronic momentum as viewed from phase space electronic structure theory | The Journal of Physical Chemistry Letters | article | 12 |
| 2019 | Understanding the Nature of Mean-Field Semiclassical Light-Matter Dynamics: An Investigation of Energy Transfer, Electron-Electron Correlations, External Drivi… | Physical Review A | article | 12 |
| 2023 | Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping | Journal of Chemical Theory and Computation | article | 11 |
| 2023 | A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations | Journal of Chemical Theory and Computation | article | 11 |
| 2015 | On Surface Hopping and Time-Reversal. | The Journal of Physical Chemistry A | article | 11 |
| 2025 | The role of quantum vibronic effects in the spin polarization of charge transport through molecular junctions | The Journal of Chemical Physics | article | 10 |
| 2025 | A phase-space electronic Hamiltonian for molecules in a static magnetic field. I: Conservation of total pseudomomentum and angular momentum | The Journal of Physical Chemistry A | article | 10 |
| 2025 | Unveiling the Dance of Molecules: Rovibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic Interfaces | Journal of Chemical Theory and Computation | article | 10 |
| 2023 | Spin-Based Chiral Separations and the Importance of Molecule–Solvent Interactions | The Journal of Physical Chemistry C | article | 10 |
| 2021 | Electronic Structure for Multielectronic Molecules Near a Metal Surface | The Journal of Physical Chemistry C | article | 10 |
| 2020 | Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects | The Journal of Chemical Physics | article | 10 |
| 2017 | Localized diabatization applied to excitons in molecular crystals | The Journal of Chemical Physics | article | 10 |
| 2014 | Analysis of localized diabatic states beyond the condon approximation for excitation energy transfer processes, | The Journal of Physical Chemistry A | article | 10 |
| 2025 | A phase-space electronic Hamiltonian for molecules in a static magnetic field II: Quantum chemistry calculations with gauge invariant atomic orbitals | The Journal of Physical Chemistry A | article | 9 |
| 2024 | A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons | The Journal of Chemical Physics | article | 9 |
| 2023 | Nonadiabatic Potential Energy Surfaces for a Molecule on a Surface as Found by Constrained Complete Active Space Theory | The Journal of Physical Chemistry Letters | article | 9 |
| 2022 | Effect of Duschinskii Rotations on Spin-Dependent Electron Transfer Dynamics | The Journal of Physical Chemistry A | article | 9 |
| 2019 | Special Topic on Interfacial Electrochemistry and Photo (electro) catalysis | The Journal of Chemical Physics | article | 9 |
| 2018 | Comparison between the Bethe-Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Ene… | Journal of Chemical Theory and Computation | article | 9 |
| 2025 | Recovering exact vibrational energies within a phase space electronic structure framework | Journal of Chemical Theory and Computation | article | 8 |
| 2023 | A quantum-classical Liouville formalism in a preconditioned basis and its connection with phase-space surface hopping | The Journal of Chemical Physics | article | 8 |
| 2020 | Configuration interaction approaches for solving quantum impurity models | The Journal of Chemical Physics | article | 8 |
| 2020 | A “backtracking” correction for the fewest switches surface hopping algorithm | The Journal of Chemical Physics | article | 8 |
| 2025 | Chiral vibrational modes in small molecules | The Journal of Chemical Physics | article | 7 |
| 2023 | Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase | The Journal of Physical Chemistry A | article | 7 |
| 2023 | A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model | Journal of Chemical Theory and Computation | article | 7 |
| 2022 | The parallel-transported (quasi)-diabatic basis | The Journal of Chemical Physics | article | 7 |
| 2022 | Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces | Journal of Chemical Theory and Computation | article | 7 |
| 2022 | Analytical gradients and derivative couplings for the TDDFT-1D method | The Journal of Chemical Physics | article | 7 |
| 2020 | Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation—En route to nonadiabatic dynami… | The Journal of Chemical Physics | article | 7 |
| 2019 | Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamics | Physical Review A | article | 7 |
| 2008 | Multibody Scattering, Correlation, Molecular Conduction and the 0.7 Anomaly | The Journal of Chemical Physics | article | 7 |
| 2024 | Foreword to the special issue chiral induced spin selectivity | The Journal of Chemical Physics | article | 6 |
| 2019 | Modeling Electron Transfer in Diffusive Multidimensional Electrochemical Systems | The Journal of Physical Chemistry C | article | 6 |
| 2026 | Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein–de Haas | The Journal of Physical Chemistry Letters | article | 5 |
| 2024 | On the nature of two-photon transitions for a Collection of Molecules in a Fabry-Perot Cavity | The Journal of Chemical Physics | article | 5 |
| 2024 | An Efficient Algorithm for Constrained CASSCF (1, 2) and CASSCF (3, 2) Simulations as Relevant to Electron and Hole Transfer Problems | Journal of Chemical Theory and Computation | article | 5 |
| 2024 | A Constrained CASSCF (2, 2) Approach to Study Electron Transfer between a Molecule and Metal Cluster | The Journal of Physical Chemistry A | article | 5 |
| 2024 | A Phase Space Approach to Vibrational Circular Dichroism | Journal of Chemical Theory and Computation | article | 4 |
| 2024 | Angular momentum transfer between a molecular system and a continuous circularly polarized light field within a semiclassical Born–Oppenheimer surface hopping… | Journal of Chemical Theory and Computation | article | 4 |
| 2023 | To guess or not to guess excited state amplitudes during optimization and dynamics | The Journal of Chemical Physics | article | 4 |
| 2021 | A grid-free approach for simulating sweep and cyclic voltammetry | The Journal of Chemical Physics | article | 4 |
| 2017 | The dynamics of charge transfer with and without a barrier: A very simplified model of cyclic voltammetry | The Journal of Chemical Physics | article | 4 |
| 2025 | Evaluating the gradients of localized diabatic state energies and couplings at minimum cost | The Journal of Chemical Physics | article | 3 |
| 2025 | Revisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti+ + CH3OH | The Journal of Physical Chemistry A | article | 3 |
| 2025 | An extremely efficient algorithm for (2, 2) dynamically weighted constrained complete active space calculations | The Journal of Chemical Physics | article | 3 |
| 2025 | Rectification of vibrational energy transfer in driven chiral molecules | The Journal of Chemical Physics | article | 3 |
| 2024 | Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S + H2 → SH + H Reaction | The Journal of Physical Chemistry Letters | article | 3 |
| 2023 | On the circularly polarized luminescence of individual triplet sublevels | The Journal of Chemical Physics | article | 3 |
| 2026 | Marcus theory and the condon approximation revisited ii: The horror of triplet energy transfer | Journal of Chemical Theory and Computation | article | 2 |
| 2026 | Marcus theory and the condon approximation revisited i: E-shake and seam sampling | Journal of Chemical Theory and Computation | article | 2 |
| 2025 | Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF (1, n) and CASSCF (2n− 1, n) simulations | The Journal of Chemical Physics | article | 2 |
| 2026 | Vibrational angular momentum generation in thermally driven chiral systems | Physical Review B | article | 1 |
| 2026 | Non-resonant Raman optical activity from phase-space electronic structure theory | — | article | 1 |
| 2026 | Electron transfer, diabatic couplings, and vibronic energy gaps in a phase space electronic structure framework | The Journal of Chemical Physics | article | 1 |
| 2025 | Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF (1, n) and cCASSCF (2n-1, n) wavefun… | The Journal of Chemical Physics | article | 1 |
| 2026 | Phonon Angular Momentum Generation by Heat Current and Rectified Vibrational Energy Transfer in Driven Chiral Molecules. | — | article | — |
| 2026 | Protein·solvent interface controls proton-coupled reactivity in cryptochrome 4a | Journal of the American Chemical Society | article | — |
| 2026 | Constrained CASSCF (2, 2) and Tight-binding Approach to Study Electron Transfer between a Molecule and Metal Cluster | — | article | — |
| 2026 | Jankunas Dissertation Award (Finalists): A phase-space electronic structure framework to nonadiabatic dynamics and spin chemistry | — | article | — |
| 2026 | Phase Space Electronic Structure Theory: Diatomic Lambda-Doubling, spin-rotation coupling, and macroscopic Einstein-de Haas | — | article | — |
| 2026 | CISS and a Phase Space Theory of Electronic Structure | — | article | — |
| 2026 | Interference-Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces | The Journal of Physical Chemistry Letters | article | — |
| 2025 | Constrained CASSCF: Probing Charge-Transfer and Non-Adiabatic Dynamics at Ground State Cost | — | article | — |
| 2025 | A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules | Journal of Chemical Theory and Computation | article | — |
| 2023 | Strong Coupling, Disordered Environments, and Chemistry Under Illumination | APS March Meeting Abstracts | article | — |
| 2022 | Spin Manipulation through A Molecular Junction Based on Nuclear Berry Curvature Effect | APS March Meeting Abstracts | article | — |
| 2021 | Bob Cave Memorial | The Journal of Physical Chemistry A | article | — |
| 2021 | Atomistic simulation of vibrational strong light-matter interactions | Bulletin of the American Physical Society | article | — |
| 2020 | Modeling Collective Emission in Cavities by Phase Space Trajectories | Bulletin of the American Physical Society | article | — |
| 2019 | Nonadiabatic dynamics at metal surfaces: Surface hopping and electronic friction | APS March Meeting Abstracts | article | — |
| 2019 | Beyond Born-Oppenheimer dynamics at metal surfaces: Surface hopping and electronic friction | — | article | — |
| 2019 | Semiclassical energy transfer: What is the right Hamiltonian? | — | article | — |
| 2018 | Open challenges in nonadiabatic dynamics: photons and electron-hole pairs | APS March Meeting Abstracts | article | — |
| 2017 | Accelerating the simulation of nonadiabatic dynamics through an efficient augmented surface hopping algorithm in Q-Chem | — | article | — |
| 2017 | Practical approaches for studying photochemistry of large molecules in solution and some nice applications | — | article | — |
| 2017 | Dynamics of electron transfer near a metals surface | — | article | — |
| 2017 | Molecules on metal surfaces: Exciting but highly non-intuitive nonadiabatic dynamics | — | article | — |
| 2016 | Rate constants and surface hopping | — | article | — |
| 2016 | GW versus wavefunction approaches | — | article | — |
| 2016 | Detailed balance and nonadiabatic dynamics | — | article | — |
| 2016 | Friction near metal surfaces | — | article | — |
| 2016 | Photoexcited Nuclear Dynamics with Ab Initio Electronic Structure Theory: Is TD-DFT Ready For the Challenge? | APS March Meeting Abstracts | article | — |
| 2016 | Mixed semi-classical approaches to nonadiabatic dynamics: Capturing detailed balance | — | article | — |
| 2015 | Intuitive understanding of electronic relaxation in molecules | — | article | — |
| 2015 | Current view of surface hopping | — | article | — |
| 2015 | Improving electronic excitation energies and couplings | — | article | — |
| 2015 | Surface hopping with a manifold of electronic states. III. Transients, broadening and the Marcus picture (vol 142, 234106, 2015) | The Journal of Chemical Physics | article | — |
| 2015 | Surface hopping and spectroscopy | — | article | — |
| 2013 | Comprehensive analytic-gradient theory for localized-diabatic CIS states | — | article | — |
| 2012 | Surface hopping predicts the incorrect scaling for Marcus's electron transfer rate: A new framework for understanding why decoherence is essential | — | article | — |
| 2012 | Derivative couplings made more physical-and cheaper | — | article | — |
| 2012 | Parameter-free ways to understand decoherence in multiple electronic and nuclear dimensions | — | article | — |
| 2012 | Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: The need for decoherence | — | article | — |
| 2012 | Solving the decoherence problem in mixed quantum-classical dynamics: Recovering Marcus theory with a Tully-style surface hopping method | — | article | — |
| 2011 | Molecular conduction and reduced density matrices | — | article | — |
| 2009 | Probing nonequilibrium steady state transport via the reduced density matrix | — | article | — |
| 2009 | PHYS 465-Constructing diabatic states with Boys localization | — | article | — |
| 2006 | PHYS 38-Near linear-scaling smooth local coupled cluster theory for electronic structure and potential use in quantum dynamics | — | article | — |